[gmx-users] Rerun same trajectory - Pulling
s.neumann08 at gmail.com
Tue Dec 25 15:51:03 CET 2012
On Tue, Dec 25, 2012 at 2:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 12/25/12 8:53 AM, Steven Neumann wrote:
>> The other option would be to decrease force constant in two windows in
>> between of which is the gap. Then histograms for them willl be more
>> wide and they will overlap. Is that possible to combine windows using
>> WHAM with different force constants?
> Yes, you can use different force constants. This topic has been discussed
> at length in previous posts.
Thank you for this. It is better to run 2 additional windows than all
of them from scratch.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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